CID 72941612

Cetyl isononanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKey
HJQLXIPVQPEJRY-UHFFFAOYSA-N
Compound name
hexadecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

595
Patents

382.38107 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.388346 210.9
[M+Na]+ 405.370288 210.7
[M-H]- 381.373794 208.2
[M+NH4]+ 400.414893 212.4
[M+K]+ 421.344228 207.3
[M+H-H2O]+ 365.378330 203.7
[M+HCOO]- 427.379271 220.7
[M+CH3COO]- 441.394921 227.6
[M+Na-2H]- 403.355736 206.2
[M]+ 382.38052142 219.7
[M]- 382.38161858 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe